Information card for entry 7154269

Structure parameters

• Formula: C26 H22 N2 O3
• Calculated formula: C26 H22 N2 O3
• SMILES: [C@]12(C(=O)Nc3ccccc13)[C@]1(C(=O)Oc3ccccc3C1)[C@@H](c1ccccc1)CN2C.[C@@]12(C(=O)Nc3ccccc13)[C@@]1(C(=O)Oc3ccccc3C1)[C@H](c1ccccc1)CN2C
• Title of publication: Highly regio- and diastereo-selective synthesis of novel tri- and tetra-cyclic perhydroquinoline architectures via an intramolecular [3 + 2] cycloaddition reaction.
• Authors of publication: Bakthadoss, M.; Kannan, D.; Srinivasan, J.; Vinayagam, V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 2870 - 2874
• a: 8.928 ± 0.0004 Å
• b: 10.0923 ± 0.0004 Å
• c: 11.9044 ± 0.0005 Å
• α: 95.027 ± 0.001°
• β: 93.172 ± 0.001°
• γ: 98.991 ± 0.002°
• Cell volume: 1052.78 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No